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石墨烯吸附钛原子的第一性原理研究
First-principles calculation of titanium adsorption on graphene
摘要点击 159  全文点击 57  投稿时间:2017-03-08  修订日期:2017-04-05
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DOI编号  
中文关键词   石墨烯  吸附  态密度  差分电荷密度  密度泛函
英文关键词   Graphene  Adsorption  Density of state  Charge density difference  Density functional
基金项目   国家自然科学基金
作者单位E-mail
何小晶 中北大学 1916933570@qq.com 
原梅妮  mnyuan@126.com 
史明东 中北大学机电工程学院  
陈贺贺 中北大学机电工程学院  
中文摘要
    基于密度泛函理论研究了单个钛原子分别位于本征石墨烯GR、点缺陷石墨烯(包括空位石墨烯DGR和氮掺杂石墨烯N-GR)薄片表面的吸附机理。通过计算钛原子在本征石墨烯表面不同位置时的吸附结构和吸附能,发现最稳定吸附位置是碳六元环的中心;计算了各个吸附体系的吸附能、态密度和差分电荷密度,研究表明三个吸附体系碳钛间均产生了电子轨道杂化,掺氮后的石墨烯对钛原子的吸附性能略微增强,而空位石墨烯对钛的吸附能是本征石墨烯的4倍,费米能级附近电子态局域化程度最大,吸附效果最好。
英文摘要
    The adsorption mechanism of a single titanium atom on the surface of intrinsic graphene GR, point defective graphene (including vacancy graphene DGR and nitrogen-doped graphene N-GR) was studied based on density functional theory. It was found that the most stable adsorption site is the center of the carbon six-membered ring by calculating the adsorption structure and adsorption energy of the titanium at different positions on the surface of the intrinsic graphene. The adsorption energy, density of state and charge density difference of each adsorption system were calculated, it was found that the carbon and titanium of the three adsorption systems produced electron orbital hybridization, and adsorption performance of Ti on graphene after doping nitrogen was slightly enhanced, while the adsorption energy of titanium on vacancy graphene is four times that of intrinsic graphene, the electronic state near Fermi level the largest localized, and the adsorption effect is the best.

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